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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=607",
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"results": [
{
"id": "jvasp-86017",
"created_at": "2022-09-04T14:35:50.952319Z",
"updated_at": "2022-09-04T14:35:50.952354Z",
"structure_string": "Li2 U1 Mo2 O10\n1.0\n5.244928 0.015195 -1.003132\n-1.761253 5.227936 -1.829808\n-0.033263 -0.011169 8.278357\nLi U Mo O\n2 1 2 10\ndirect\n0.480377 0.215807 0.423927 Li\n0.519625 0.784195 0.576074 Li\n0.000000 0.000000 0.000000 U\n0.913707 0.656268 0.303489 Mo\n0.086295 0.343733 0.696512 Mo\n0.783310 0.126183 0.540482 O\n0.784690 0.793901 0.150625 O\n0.683106 0.947846 0.836736 O\n0.980963 0.375823 0.177479 O\n0.314683 0.431824 0.583398 O\n0.019039 0.624179 0.822522 O\n0.215312 0.206100 0.849376 O\n0.685319 0.568177 0.416603 O\n0.216692 0.873818 0.459519 O\n0.316896 0.052155 0.163265 O\n",
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{
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"structure_string": "Li2 U1 Mo2 O10\n1.0\n5.244092 0.016621 -1.003638\n-1.759396 5.225858 -1.829741\n-0.034152 -0.011714 8.277587\nLi U Mo O\n2 1 2 10\ndirect\n0.480447 0.215818 0.423911 Li\n0.519552 0.784183 0.576090 Li\n0.000000 0.000000 0.000000 U\n0.913728 0.656554 0.303604 Mo\n0.086271 0.343447 0.696396 Mo\n0.783452 0.125756 0.540145 O\n0.784547 0.794066 0.150606 O\n0.683187 0.948370 0.836778 O\n0.981517 0.376237 0.177658 O\n0.314840 0.432029 0.583545 O\n0.018483 0.623764 0.822342 O\n0.215453 0.205935 0.849394 O\n0.685159 0.567972 0.416455 O\n0.216547 0.874245 0.459855 O\n0.316813 0.051631 0.163222 O\n",
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"elements": [
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"formula_full": "Li2 U1 Mo2 O10",
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"spacegroup": 2
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{
"id": "jvasp-87081",
"created_at": "2022-09-04T14:36:02.706184Z",
"updated_at": "2022-09-04T14:36:02.706208Z",
"structure_string": "Hf4 Ni2\n1.0\n4.501960 0.000000 2.589824\n2.250980 4.523061 1.294912\n-0.004418 0.000000 5.215531\nHf Ni\n4 2\ndirect\n0.663022 0.173955 0.499999 Hf\n0.836978 0.500000 0.826044 Hf\n0.336978 0.826045 0.500000 Hf\n0.163022 0.500000 0.173955 Hf\n0.750000 -0.000000 -0.000001 Ni\n0.250000 -0.000000 -0.000000 Ni\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Hf-Ni",
"density": 12.992332877147568,
"density_atomic": 0.05646860545851413,
"volume": 106.25373074615821,
"volume_molar": 10.664582047141742,
"formula_full": "Hf4 Ni2",
"formula_reduced": "Hf2Ni",
"formula_anonymous": "AB2",
"energy_above_hull": 3.4291928,
"spacegroup": 140
},
{
"id": "jvasp-86323",
"created_at": "2022-09-04T14:35:54.008139Z",
"updated_at": "2022-09-04T14:35:54.008165Z",
"structure_string": "Hf4 Ni2\n1.0\n4.501960 0.000000 2.589824\n2.250980 4.523061 1.294912\n-0.004418 0.000000 5.215531\nHf Ni\n4 2\ndirect\n0.663022 0.173955 0.499999 Hf\n0.836978 0.500000 0.826044 Hf\n0.336978 0.826045 0.500000 Hf\n0.163022 0.500000 0.173955 Hf\n0.750000 -0.000000 -0.000001 Ni\n0.250000 -0.000000 -0.000000 Ni\n",
"nsites": 6,
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"elements": [
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"volume": 106.25373074615821,
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"formula_full": "Hf4 Ni2",
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},
{
"id": "jvasp-11674",
"created_at": "2022-09-04T14:38:10.544766Z",
"updated_at": "2022-09-04T14:38:10.544790Z",
"structure_string": "Mn2 C2 O6\n1.0\n4.360545 -0.020148 3.916403\n1.734284 4.000878 3.916403\n-0.030848 -0.020148 5.861025\nMn C O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.499999 Mn\n0.750000 0.750000 0.749999 C\n0.250000 0.250000 0.250000 C\n0.479930 0.020070 0.749999 O\n0.750000 0.479929 0.020070 O\n0.979930 0.249999 0.520069 O\n0.520070 0.979930 0.249999 O\n0.249999 0.520070 0.979929 O\n0.020070 0.750000 0.479929 O\n",
"nsites": 10,
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"elements": [
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"volume": 103.14931552215492,
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"formula_full": "Mn2 C2 O6",
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"spacegroup": 167
},
{
"id": "jvasp-32394",
"created_at": "2022-09-04T14:37:59.940198Z",
"updated_at": "2022-09-04T14:37:59.940224Z",
"structure_string": "Sn2 C4 O8\n1.0\n5.060256 -0.000500 2.063005\n2.366101 5.166445 1.432657\n-0.002149 0.115713 7.244193\nSn C O\n2 4 8\ndirect\n0.865023 0.749960 0.250016 Sn\n0.134978 0.250039 0.749983 Sn\n0.894003 0.136873 0.470108 C\n0.500990 0.363102 0.029949 C\n0.105998 0.863126 0.529891 C\n0.499011 0.636896 0.970050 C\n0.126072 0.673498 0.461236 O\n0.260798 0.826498 0.038663 O\n0.873929 0.326500 0.538763 O\n0.739203 0.173500 0.961336 O\n0.754570 0.155980 0.358988 O\n0.269561 0.343940 0.141110 O\n0.245431 0.844018 0.641011 O\n0.730440 0.656059 0.858890 O\n",
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"density_atomic": 0.07401680385819032,
"volume": 189.14623801944714,
"volume_molar": 8.136180496982673,
"formula_full": "Sn2 C4 O8",
"formula_reduced": "Sn(CO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 15
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{
"id": "jvasp-36144",
"created_at": "2022-09-04T14:37:18.388177Z",
"updated_at": "2022-09-04T14:37:18.388193Z",
"structure_string": "Ga1 B1 N2\n1.0\n2.834168 0.000000 -0.000000\n-0.000000 2.834168 -0.000000\n0.000000 0.000000 4.257583\nGa B N\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 B\n0.500000 0.000000 0.198290 N\n0.000000 0.500000 0.801710 N\n",
"nsites": 4,
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"elements": [
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"formula_full": "Ga1 B1 N2",
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},
{
"id": "jvasp-17168",
"created_at": "2022-09-04T14:37:39.437675Z",
"updated_at": "2022-09-04T14:37:39.437704Z",
"structure_string": "Mo1 Pt3\n1.0\n3.973579 -0.000000 0.000000\n-0.000000 3.973579 0.000000\n-0.000000 -0.000000 3.973579\nMo Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Mo\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n",
"nsites": 4,
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"elements": [
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],
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"density": 18.029059874330116,
"density_atomic": 0.06375502728816812,
"volume": 62.74015038720459,
"volume_molar": 9.445750423382863,
"formula_full": "Mo1 Pt3",
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"energy_above_hull": 3.428187525,
"spacegroup": 221
},
{
"id": "jvasp-14264",
"created_at": "2022-09-04T14:37:04.104186Z",
"updated_at": "2022-09-04T14:37:04.104218Z",
"structure_string": "Ta4 Sn2 O14\n1.0\n4.767783 -0.000000 -1.353283\n0.070904 5.182742 0.249804\n-0.119912 0.553954 8.652923\nTa Sn O\n4 2 14\ndirect\n0.610036 0.803557 0.675493 Ta\n0.065457 0.303557 0.675493 Ta\n0.389963 0.196442 0.324506 Ta\n0.934542 0.696442 0.324506 Ta\n0.769956 0.250000 0.000000 Sn\n0.230042 0.750000 -0.000000 Sn\n0.691049 0.996798 0.282780 O\n0.408270 0.503201 0.717220 O\n0.905455 0.027845 0.838314 O\n0.067141 0.472154 0.161686 O\n0.682976 0.164860 0.551889 O\n0.622773 0.750000 -0.000000 O\n0.377226 0.250000 -0.000000 O\n0.591729 0.496798 0.282780 O\n0.308950 0.003201 0.717220 O\n0.868912 0.664860 0.551889 O\n0.317023 0.835139 0.448110 O\n0.131087 0.335139 0.448110 O\n0.932858 0.527845 0.838313 O\n0.094544 0.972154 0.161686 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 9.271944540454216,
"density_atomic": 0.09422343599774673,
"volume": 212.26141658088423,
"volume_molar": 6.391340642835414,
"formula_full": "Ta4 Sn2 O14",
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},
{
"id": "jvasp-52438",
"created_at": "2022-09-04T14:37:27.240536Z",
"updated_at": "2022-09-04T14:37:27.240565Z",
"structure_string": "Mn2 P2 H12 N2 O10\n1.0\n4.848584 0.000000 0.000000\n0.000000 5.746654 0.000000\n0.000000 0.000000 8.901829\nMn P H N O\n2 2 12 2 10\ndirect\n0.530861 0.500000 0.025838 Mn\n0.030861 0.000000 0.974162 Mn\n0.092914 0.500000 0.800716 P\n0.592913 0.000000 0.199285 P\n0.580535 0.137195 0.803483 H\n0.580535 0.862804 0.803483 H\n0.080536 0.637195 0.196517 H\n0.137629 0.149145 0.591914 H\n0.137629 0.850854 0.591914 H\n0.080536 0.362805 0.196517 H\n0.637629 0.649145 0.408086 H\n0.964975 0.000000 0.456590 H\n0.464975 0.500000 0.543410 H\n0.324407 0.000000 0.461458 H\n0.824406 0.500000 0.538542 H\n0.637629 0.350854 0.408086 H\n0.641670 0.500000 0.473817 N\n0.141670 0.000000 0.526183 N\n0.738584 0.216357 0.126118 O\n0.738584 0.783643 0.126118 O\n0.238585 0.283643 0.873882 O\n0.238585 0.716356 0.873882 O\n0.783288 0.500000 0.833953 O\n0.141706 0.500000 0.628662 O\n0.283289 0.000000 0.166047 O\n0.202177 0.500000 0.209135 O\n0.641706 0.000000 0.371338 O\n0.702177 0.000000 0.790865 O\n",
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"density": 2.489985162470236,
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"formula_full": "Mn2 P2 H12 N2 O10",
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},
{
"id": "jvasp-119674",
"created_at": "2022-09-04T14:38:50.312895Z",
"updated_at": "2022-09-04T14:38:50.312922Z",
"structure_string": "Sr8 Ir4 N12\n1.0\n6.277851 -0.006036 -0.265573\n-10.168749 4.932735 -0.000000\n-0.009123 -0.018806 12.460999\nSr Ir N\n8 4 12\ndirect\n0.440080 0.020176 0.855744 Sr\n0.559916 0.580094 0.644256 Sr\n0.559916 0.979821 0.144256 Sr\n0.440080 0.419903 0.355744 Sr\n0.533123 0.874790 0.575517 Sr\n0.466872 0.341665 0.924483 Sr\n0.466873 0.125207 0.424483 Sr\n0.533124 0.658333 0.075517 Sr\n0.408866 0.709669 0.332172 Ir\n0.591130 0.300802 0.167829 Ir\n0.591130 0.290328 0.667829 Ir\n0.408866 0.699196 0.832172 Ir\n-0.000001 0.000514 0.750000 N\n-0.000002 0.619506 0.750000 N\n-0.000001 0.380493 0.250000 N\n0.585485 0.123484 0.632909 N\n0.414512 0.537997 0.867091 N\n0.414511 0.876513 0.367091 N\n0.585485 0.462000 0.132909 N\n0.506212 0.158022 0.041940 N\n0.493785 0.651808 0.458060 N\n0.493784 0.841976 0.958060 N\n0.506211 0.348190 0.541940 N\n-0.000002 0.999484 0.250000 N\n",
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],
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"density_atomic": 0.062329264396939116,
"volume": 385.05187301999666,
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"formula_full": "Sr8 Ir4 N12",
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"formula_anonymous": "AB2C3",
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"spacegroup": 15
},
{
"id": "jvasp-113534",
"created_at": "2022-09-04T14:38:48.186799Z",
"updated_at": "2022-09-04T14:38:48.186816Z",
"structure_string": "Sc1 C1 O1\n1.0\n3.833886 0.000000 0.000000\n-1.916943 3.320242 0.000000\n-0.000000 -0.000000 3.889652\nSc C O\n1 1 1\ndirect\n0.666667 0.333334 0.000000 Sc\n0.000000 0.000000 0.000000 C\n0.333333 0.666667 0.000000 O\n",
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"formula_full": "Sc1 C1 O1",
"formula_reduced": "ScCO",
"formula_anonymous": "ABC",
"energy_above_hull": 3.4270329166666658,
"spacegroup": 187
}
]
}